CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14866_p7_t0 (12077)

Formula C₃₁H₃₄N₅O₂S

MW 540.7

InChIKey QDWKGEFGLQMDAM-DEACUODYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.53

logP 5.0981

PSA 119.56

MR 164.15

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.94333

PM7_Total_Energy_ev -5958.40582

PM7_Electronic_Energy_ev -56209.43619

PM7_Dipole_Debye 34.48557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.944

PM7_LUMO_Energy_ev -3.341

PM7_COSMO_Area_square_ang 564.01

PM7_COSMO_Volue_cubic_ang 657.79

PM7_Electron_Affinity_ev 3.341

PM7_Ionization_Energy_ev 9.944

PM7_Energy_Gap_ev 6.603

PM7_Global_Hardness_ev 3.3015

PM7_Global_Softness_ev 0.3028926245645919

PM7_Chemical_Potential_ev -6.6425

PM7_Electronigativity_ev 6.6425

PM7_Back_Donation_Energy_ev -0.825375

PM7_Electrophilicity_ev 6.682236294108739

OPENEYE_Name 2-[[2,4-dimethyl-5-[(~{Z})-[2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carbonyl]amino]ethyl-diethyl-ammonium

SMILES c1ccc(cc1)c2nc(cs2)c3ccc4c(c3)C(=Cc5c(c(c([nH]5)C)C(=O)NCC[NH+](CC)CC)C)C(=O)N4

Canonical_SMILES CC[NH+](CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(cc2)c1csc(n1)c1ccccc1)CC

InChI 1/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/p+1/fC31H34N5O2S/h32,34,36H/q+1

InChI_3D 1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/p+1/b24-17-

AuxInfo 1/1/N:26,27,24,25,28,29,1,2,3,4,5,6,7,30,31,8,22,9,14,18,10,11,12,20,15,17,16,13,21,23,19,35,33,34,32,36,37,38,39/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;;s13;s7d12;d9s11;d14;d13;s10;s12;s20;s17w20;s13;s14;s18;;;s26;s27;;s30;s16d19;s17s18;s15s21;s23s30;s28s29s31;d21;d23;s9s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;s36;/rC:-5.4455,-.5308,0;-4.8612,.2808,0;-5.0401,-1.445,0;-3.8614,.1771,0;-4.0402,-1.5486,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-.9697,-1.4958,0;-3.4458,-.7381,0;;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;-.8653,-.5013,0;1.8317,-2.564,0;.43,-3.3758,0;-2.4511,-.8412,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;2.9525,-3.9505,0;-.5477,-3.5855,0;3.5524,-8.8207,0;1.3544,-10.6008,0;2.5579,-8.7162,0;1.4589,-9.6062,0;1.7723,-6.6226,0;1.6679,-7.6172,0;-1.7813,-.0965,0;.8325,-2.46,0;2.6938,1.3169,0;1.8768,-5.6281,0;1.5634,-8.6117,0;4.2858,.5024,0;.1543,-5.4471,0;-1.9468,-1.7098,0;-5.9428,-.4793,0;-5.0659,.7369,0;-5.334,-1.8495,0;-3.5692,.5829,0;-3.8375,-2.0057,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5971,-1.8292,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;3.6047,-8.3234,0;3.5002,-9.3179,0;4.0497,-8.8729,0;1.8517,-10.653,0;.8571,-10.5485,0;1.3022,-11.098,0;2.5057,-9.2135,0;2.6101,-8.2189,0;.9616,-9.554,0;1.9561,-9.6585,0;1.2751,-6.5704,0;2.2696,-6.6749,0;2.1651,-7.6694,0;1.1706,-7.5649,0;.5813,-2.0277,0;2.8483,1.7924,0;2.3336,-5.4247,0;1.0661,-8.5595,0;

Duplicates DB14866_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p7_t0.sdf

Formula	C₃₁H₃₄N₅O₂S
MW	540.7
InChIKey	QDWKGEFGLQMDAM-DEACUODYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.53
logP	5.0981
PSA	119.56
MR	164.15
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.94333
PM7_Total_Energy_ev	-5958.40582
PM7_Electronic_Energy_ev	-56209.43619
PM7_Dipole_Debye	34.48557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.944
PM7_LUMO_Energy_ev	-3.341
PM7_COSMO_Area_square_ang	564.01
PM7_COSMO_Volue_cubic_ang	657.79
PM7_Electron_Affinity_ev	3.341
PM7_Ionization_Energy_ev	9.944
PM7_Energy_Gap_ev	6.603
PM7_Global_Hardness_ev	3.3015
PM7_Global_Softness_ev	0.3028926245645919
PM7_Chemical_Potential_ev	-6.6425
PM7_Electronigativity_ev	6.6425
PM7_Back_Donation_Energy_ev	-0.825375
PM7_Electrophilicity_ev	6.682236294108739
OPENEYE_Name	2-[[2,4-dimethyl-5-[(~{Z})-[2-oxo-5-(2-phenylthiazol-4-yl)indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carbonyl]amino]ethyl-diethyl-ammonium
SMILES	c1ccc(cc1)c2nc(cs2)c3ccc4c(c3)C(=Cc5c(c(c([nH]5)C)C(=O)NCC[NH+](CC)CC)C)C(=O)N4
Canonical_SMILES	CC[NH+](CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(cc2)c1csc(n1)c1ccccc1)CC
InChI	1/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/p+1/fC31H34N5O2S/h32,34,36H/q+1
InChI_3D	1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/p+1/b24-17-
AuxInfo	1/1/N:26,27,24,25,28,29,1,2,3,4,5,6,7,30,31,8,22,9,14,18,10,11,12,20,15,17,16,13,21,23,19,35,33,34,32,36,37,38,39/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;;s13;s7d12;d9s11;d14;d13;s10;s12;s20;s17w20;s13;s14;s18;;;s26;s27;;s30;s16d19;s17s18;s15s21;s23s30;s28s29s31;d21;d23;s9s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;s34;s35;s36;/rC:-5.4455,-.5308,0;-4.8612,.2808,0;-5.0401,-1.445,0;-3.8614,.1771,0;-4.0402,-1.5486,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-.9697,-1.4958,0;-3.4458,-.7381,0;;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;-.8653,-.5013,0;1.8317,-2.564,0;.43,-3.3758,0;-2.4511,-.8412,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;2.9525,-3.9505,0;-.5477,-3.5855,0;3.5524,-8.8207,0;1.3544,-10.6008,0;2.5579,-8.7162,0;1.4589,-9.6062,0;1.7723,-6.6226,0;1.6679,-7.6172,0;-1.7813,-.0965,0;.8325,-2.46,0;2.6938,1.3169,0;1.8768,-5.6281,0;1.5634,-8.6117,0;4.2858,.5024,0;.1543,-5.4471,0;-1.9468,-1.7098,0;-5.9428,-.4793,0;-5.0659,.7369,0;-5.334,-1.8495,0;-3.5692,.5829,0;-3.8375,-2.0057,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5971,-1.8292,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;3.6047,-8.3234,0;3.5002,-9.3179,0;4.0497,-8.8729,0;1.8517,-10.653,0;.8571,-10.5485,0;1.3022,-11.098,0;2.5057,-9.2135,0;2.6101,-8.2189,0;.9616,-9.554,0;1.9561,-9.6585,0;1.2751,-6.5704,0;2.2696,-6.6749,0;2.1651,-7.6694,0;1.1706,-7.5649,0;.5813,-2.0277,0;2.8483,1.7924,0;2.3336,-5.4247,0;1.0661,-8.5595,0;
Duplicates	DB14866_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14866_p7_t0.sdf